ethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate

C24H28N2O5 — CID 92661379

IUPACethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)c1cccc2c1C(=O)N(CCOC)C2)c1ccc(C)cc1
InChIInChI=1S/C24H28N2O5/c1-4-31-21(27)14-20(17-10-8-16(2)9-11-17)25-23(28)19-7-5-6-18-15-26(12-13-30-3)24(29)22(18)19/h5-11,20H,4,12-15H2,1-3H3,(H,25,28)/t20-/m1/s1
InChIKeyQNDFEVZBJUXJRU-HXUWFJFHSA-N
MW424.50 g/mol
LogP3.02
Rot. Bonds9

About ethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate

ethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate (PubChem CID 92661379) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is ethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate
PubChem CID92661379
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Nameethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)c1cccc2c1C(=O)N(CCOC)C2)c1ccc(C)cc1
InChIInChI=1S/C24H28N2O5/c1-4-31-21(27)14-20(17-10-8-16(2)9-11-17)25-23(28)19-7-5-6-18-15-26(12-13-30-3)24(29)22(18)19/h5-11,20H,4,12-15H2,1-3H3,(H,25,28)/t20-/m1/s1
InChIKeyQNDFEVZBJUXJRU-HXUWFJFHSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate with MolForge

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Related Compounds

ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate
CID 46253855
ethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate
CID 92661389
N-(3,4-dimethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide
CID 3238535
2-(2-methoxyethyl)-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
CID 5308909
N-(2,4-dimethoxyphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide
CID 15999116
ethyl (3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7310541
ethyl 3-(4-methoxyphenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 4042935
ethyl 3-[(3-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 3534137
ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate
CID 42583993
ethyl 3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 5115973
ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 40849661
ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7045180

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate (CID 92661379) is ethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate is CCOC(=O)C[C@@H](NC(=O)c1cccc2c1C(=O)N(CCOC)C2)c1ccc(C)cc1.
What is the InChIKey of ethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate?
The InChIKey is QNDFEVZBJUXJRU-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-4-31-21(27)14-20(17-10-8-16(2)9-11-17)25-23(28)19-7-5-6-18-15-26(12-13-30-3)24(29)22(18)19/h5-11,20H,4,12-15H2,1-3H3,(H,25,28)/t20-/m1/s1.
What are the key properties of ethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate?
ethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate has a molecular weight of 424.50 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 92661379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).